caa a22 4500 605488479 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-014-1610-6 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1610-6 Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4CC80, Sc4CC82, and Sc4C3C80 [Elektronische Daten] [Q. Deng, K. Junghans, A. Popov] Arc-discharge synthesis of Sc-based endohedral metallofullerenes in the presence of methane afforded formation of two new metallofullerene species, Sc4C81 and Sc4C83, but their chromatographic separation proved to be difficult because of insufficient stability. Computational DFT studies are performed to reveal the possible molecular structures of these species. The first structural conjectures were based on the consideration of the Sc-carbon clusters comprising four Sc atoms and one or three carbon atoms in an icosahedral C80-I h (7) cage. For Sc4C@C80, the tetrahedral Sc4 cluster with the central μ4-C atom was found to be 10kJ/mol stable than the square cluster. For Sc4C3@C80, our calculation showed that the most stable is the Sc4C3 cluster, in which the triangular C3 moiety is η3- and η2-coordinated by Sc atoms. Whereas Sc4C@C80 has rather small HOMO-LUMO gap and low ionization potential, the HOMO-LUMO gap of Sc4C3@C80 is substantially higher and exceeds that of Sc4C2@C80. Thus, Sc4C3@C80 is predicted to be a kinetically stable endohedral fullerene. At the same time, its thermodynamic stability is rather low and Sc4C@C82-C 2v (9) is predicted to be 101kJ/mol lower in energy than Sc4C3@C80-I h (7). Springer-Verlag Berlin Heidelberg, 2015 Endohedral fullerene nationallicence Carbide cluster nationallicence Density functional theory nationallicence QTAIM nationallicence Deng Q. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut Junghans K. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut Popov A. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-12 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-014-1610-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-014-1610-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Deng Q. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut NATIONALLICENCE 700 1- Junghans K. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut NATIONALLICENCE 700 1- Popov A. Leibniz Institute for Solid State and Materials Research, 01069, Dresden, Germany aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-12 1432-881X 134:2<1 2015 134 214